CID 3057461

1-(o-chloro-alpha-ethylbenzyl)pyrrolidine hydrochloride

Structural Information

Molecular Formula

C₁₃H₁₈ClN

SMILES

CCC(C1=CC=CC=C1Cl)N2CCCC2

InChI

InChI=1S/C13H18ClN/c1-2-13(15-9-5-6-10-15)11-7-3-4-8-12(11)14/h3-4,7-8,13H,2,5-6,9-10H2,1H3

InChIKey

ZSDKOSORYJQMQM-UHFFFAOYSA-N

Compound name

1-[1-(2-chlorophenyl)propyl]pyrrolidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 223.11278 Da
Monoisotopic Mass: 3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	224.120056	152.4
[M+Na]+	246.101998	158.8
[M-H]-	222.105504	156.8
[M+NH4]+	241.146603	171.7
[M+K]+	262.075938	154.1
[M+H-H2O]+	206.110040	145.3
[M+HCOO]-	268.110981	168.0
[M+CH3COO]-	282.126631	188.1
[M+Na-2H]-	244.087446	153.8
[M]+	223.11223142	151.2
[M]-	223.11332858	151.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe